7-(2-chloro-3,5-dimethoxyphenyl)-N-(3-methyl-4-piperidin-4-ylphenyl)-2,4,5,11,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-amine

C28H28ClN7O2 — CID 142413846

IUPAC7-(2-chloro-3,5-dimethoxyphenyl)-N-(3-methyl-4-piperidin-4-ylphenyl)-2,4,5,11,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-amine
SMILESCOc1cc(OC)c(Cl)c(-c2cc3cnc(Nc4ccc(C5CCNCC5)c(C)c4)nc3n3cnnc23)c1
InChIInChI=1S/C28H28ClN7O2/c1-16-10-19(4-5-21(16)17-6-8-30-9-7-17)33-28-31-14-18-11-23(27-35-32-15-36(27)26(18)34-28)22-12-20(37-2)13-24(38-3)25(22)29/h4-5,10-15,17,30H,6-9H2,1-3H3,(H,31,33,34)
InChIKeyIOXFGZWOIUWPCI-UHFFFAOYSA-N
MW530.03 g/mol
LogP5.53
Rot. Bonds6

About 7-(2-chloro-3,5-dimethoxyphenyl)-N-(3-methyl-4-piperidin-4-ylphenyl)-2,4,5,11,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-amine

7-(2-chloro-3,5-dimethoxyphenyl)-N-(3-methyl-4-piperidin-4-ylphenyl)-2,4,5,11,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-amine (PubChem CID 142413846) has the molecular formula C28H28ClN7O2 and a molecular weight of 530.03 g/mol. Its IUPAC name is 7-(2-chloro-3,5-dimethoxyphenyl)-N-(3-methyl-4-piperidin-4-ylphenyl)-2,4,5,11,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-amine.

Molecular Properties

Compound Name7-(2-chloro-3,5-dimethoxyphenyl)-N-(3-methyl-4-piperidin-4-ylphenyl)-2,4,5,11,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-amine
PubChem CID142413846
Molecular FormulaC28H28ClN7O2
Molecular Weight530.03 g/mol
Exact Mass529.20
IUPAC Name7-(2-chloro-3,5-dimethoxyphenyl)-N-(3-methyl-4-piperidin-4-ylphenyl)-2,4,5,11,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-amine
SMILESCOc1cc(OC)c(Cl)c(-c2cc3cnc(Nc4ccc(C5CCNCC5)c(C)c4)nc3n3cnnc23)c1
InChIInChI=1S/C28H28ClN7O2/c1-16-10-19(4-5-21(16)17-6-8-30-9-7-17)33-28-31-14-18-11-23(27-35-32-15-36(27)26(18)34-28)22-12-20(37-2)13-24(38-3)25(22)29/h4-5,10-15,17,30H,6-9H2,1-3H3,(H,31,33,34)
InChIKeyIOXFGZWOIUWPCI-UHFFFAOYSA-N
XLogP5.53
TPSA98.49 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.03
LogP ≤ 55.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 7-(2-chloro-3,5-dimethoxyphenyl)-N-(3-methyl-4-piperidin-4-ylphenyl)-2,4,5,11,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-(2-chloro-3,5-dimethoxyphenyl)-N-(3-methyl-4-piperidin-4-ylphenyl)-2,4,5,11,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-amine?
The IUPAC name of 7-(2-chloro-3,5-dimethoxyphenyl)-N-(3-methyl-4-piperidin-4-ylphenyl)-2,4,5,11,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-amine (CID 142413846) is 7-(2-chloro-3,5-dimethoxyphenyl)-N-(3-methyl-4-piperidin-4-ylphenyl)-2,4,5,11,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-amine.
What is the SMILES notation for 7-(2-chloro-3,5-dimethoxyphenyl)-N-(3-methyl-4-piperidin-4-ylphenyl)-2,4,5,11,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-amine?
The canonical SMILES for 7-(2-chloro-3,5-dimethoxyphenyl)-N-(3-methyl-4-piperidin-4-ylphenyl)-2,4,5,11,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-amine is COc1cc(OC)c(Cl)c(-c2cc3cnc(Nc4ccc(C5CCNCC5)c(C)c4)nc3n3cnnc23)c1.
What is the InChIKey of 7-(2-chloro-3,5-dimethoxyphenyl)-N-(3-methyl-4-piperidin-4-ylphenyl)-2,4,5,11,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-amine?
The InChIKey is IOXFGZWOIUWPCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28ClN7O2/c1-16-10-19(4-5-21(16)17-6-8-30-9-7-17)33-28-31-14-18-11-23(27-35-32-15-36(27)26(18)34-28)22-12-20(37-2)13-24(38-3)25(22)29/h4-5,10-15,17,30H,6-9H2,1-3H3,(H,31,33,34).
What are the key properties of 7-(2-chloro-3,5-dimethoxyphenyl)-N-(3-methyl-4-piperidin-4-ylphenyl)-2,4,5,11,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-amine?
7-(2-chloro-3,5-dimethoxyphenyl)-N-(3-methyl-4-piperidin-4-ylphenyl)-2,4,5,11,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-amine has a molecular weight of 530.03 g/mol, XLogP of 5.53, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(2-chloro-3,5-dimethoxyphenyl)-N-(3-methyl-4-piperidin-4-ylphenyl)-2,4,5,11,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-amine is sourced from PubChem (CID 142413846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).